[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C28H26FN3O6 — CID 4858411

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O6/c1-36-20-11-12-25(37-2)23(14-20)31-26(33)16-38-28(35)24(32-27(34)17-7-9-19(29)10-8-17)13-18-15-30-22-6-4-3-5-21(18)22/h3-12,14-15,24,30H,13,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPJWAWTHTTFOSHT-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.85
Rot. Bonds10

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 4858411) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID4858411
Molecular FormulaC28H26FN3O6
Molecular Weight519.53 g/mol
Exact Mass519.18
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O6/c1-36-20-11-12-25(37-2)23(14-20)31-26(33)16-38-28(35)24(32-27(34)17-7-9-19(29)10-8-17)13-18-15-30-22-6-4-3-5-21(18)22/h3-12,14-15,24,30H,13,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPJWAWTHTTFOSHT-UHFFFAOYSA-N
XLogP3.85
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2389155
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2115665
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884813
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(2,5-difluoroanilino)-2-oxoethyl] (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2341715
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126003600
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 4858411) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is COc1ccc(OC)c(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is PJWAWTHTTFOSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-36-20-11-12-25(37-2)23(14-20)31-26(33)16-38-28(35)24(32-27(34)17-7-9-19(29)10-8-17)13-18-15-30-22-6-4-3-5-21(18)22/h3-12,14-15,24,30H,13,16H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 519.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4858411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).